CAS RN: 169300-49-6
6-CHLORO-7-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS169300-49-6
- Purity/Analytical Methods: >99.0%
169300-49-6 / 6-chloro-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
169300-49-6
Multi CAS
No
Molecular Formula
C11H11ClO2
Molecular Weight
210.650000
Exact Mass
210.044757
SMILES
COC1=C(C=C2CCCC(=O)C2=C1)Cl
InChI
InChI=1S/C11H11ClO2/c1-14-11-6-8-7(5-9(11)12)3-2-4-10(8)13/h5-6H,2-4H2,1H3
InChIKey
WEAXBHNVZJSHOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.27
TPSA
26.3
LogP / Solubility
WLOGP
2.87
MLOGP
2.52
XLogP3
2.6
Consensus LogP
2.66
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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